ascii_atomic_radii Subroutine

public subroutine ascii_atomic_radii(unit, mol, disp)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit

Unit for output

class(structure_type), intent(in) :: mol

Molecular structure data

class(d4_model), intent(in) :: disp

Dispersion model


Source Code

subroutine ascii_atomic_radii(unit, mol, disp)
   !DEC$ ATTRIBUTES DLLEXPORT :: ascii_atomic_radii

   !> Unit for output
   integer, intent(in) :: unit

   !> Molecular structure data
   class(structure_type), intent(in) :: mol

   !> Dispersion model
   class(d4_model), intent(in) :: disp

   integer :: isp

   write(unit, '(a,":")') "Atomic data, radii in Ångström"
   write(unit, '(54("-"))')
   write(unit, '(a4,5x,*(1x,a10))') &
      "Z", "R(cov)", "r4/r2", "hardness", "EN"
   write(unit, '(54("-"))')
   do isp = 1, mol%nid
      write(unit, '(i4, 1x, a4, *(1x,f10.4))') &
         & mol%num(isp), mol%sym(isp), &
         & disp%rcov(isp)*autoaa, &
         & disp%r4r2(isp)*autoaa, &
         & disp%eta(isp), &
         & disp%en(isp)
   end do
   write(unit, '(54("-"))')
   write(unit, '(a)')

end subroutine ascii_atomic_radii